(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C21H27ClN2O3 — CID 26316245

IUPAC(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc(Cl)c1O
InChIInChI=1S/C21H27ClN2O3/c1-27-18-10-13(9-16(22)19(18)25)17-11-14-12-23(15-5-2-3-6-15)20(26)21(14)7-4-8-24(17)21/h9-10,14-15,17,25H,2-8,11-12H2,1H3/t14-,17-,21-/m0/s1
InChIKeyRKENAYCGBAQWRX-LFRPXUGBSA-N
MW390.91 g/mol
LogP3.73
Rot. Bonds3

About (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 26316245) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID26316245
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc(Cl)c1O
InChIInChI=1S/C21H27ClN2O3/c1-27-18-10-13(9-16(22)19(18)25)17-11-14-12-23(15-5-2-3-6-15)20(26)21(14)7-4-8-24(17)21/h9-10,14-15,17,25H,2-8,11-12H2,1H3/t14-,17-,21-/m0/s1
InChIKeyRKENAYCGBAQWRX-LFRPXUGBSA-N
XLogP3.73
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 26316245) is (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1cc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc(Cl)c1O.
What is the InChIKey of (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is RKENAYCGBAQWRX-LFRPXUGBSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-27-18-10-13(9-16(22)19(18)25)17-11-14-12-23(15-5-2-3-6-15)20(26)21(14)7-4-8-24(17)21/h9-10,14-15,17,25H,2-8,11-12H2,1H3/t14-,17-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 390.91 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-cyclopentyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 26316245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).